2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
84 if(Fortran_COMPILER_NAME STREQUAL "ifort")
85 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
86 elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
87 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
88 elseif(Fortran_COMPILER_NAME STREQUAL "f95")
89 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
90 elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
91 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
93 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
94 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
98 energy_p_new_barrier.F
99 energy_p_new-sep_barrier.F
109 energy_p_new_barrier.F
110 energy_p_new-sep_barrier.F
145 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
146 set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
147 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
149 #================================================
150 # Set comipiler flags for different sourcefiles
151 #================================================
152 if (Fortran_COMPILER_NAME STREQUAL "ifort")
153 set(FFLAGS0 "-ip -w" )
154 set(FFLAGS1 "-w -g -d2 -CA -CB" )
155 set(FFLAGS2 "-w -g -00 ")
156 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
157 set(FFLAGS3 "-w -ipo " )
158 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
159 set(FFLAGS0 "-std=legacy -I. " )
160 set(FFLAGS1 "-std=legacy -g -I. " )
161 set(FFLAGS2 "-std=legacy -I. ")
162 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
163 set(FFLAGS3 "-std=legacy -I. " )
164 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
167 # Add MPI compiler flags
169 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
170 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
171 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
172 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
173 endif(UNRES_WITH_MPI)
175 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
176 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
177 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
178 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
180 #=========================================
181 # Settings for GAB force field
182 #=========================================
183 if(UNRES_MD_FF STREQUAL "GAB" )
184 # set preprocesor flags
185 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
187 #=========================================
188 # Settings for E0LL2Y force field
189 #=========================================
190 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
191 # set preprocesor flags
192 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
193 endif(UNRES_MD_FF STREQUAL "GAB")
195 #=========================================
196 # System specific flags
197 #=========================================
198 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
199 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
200 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
202 #=========================================
203 # Compiler specific flags
204 #=========================================
206 if (Fortran_COMPILER_NAME STREQUAL "ifort")
207 # Add ifort preprocessor flags
208 set(CPPFLAGS "${CPPFLAGS} -DPGI")
209 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
210 # Add new gfortran flags
211 set(CPPFLAGS "${CPPFLAGS} -DG77")
212 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
213 # Add old gfortran flags
214 set(CPPFLAGS "${CPPFLAGS} -DG77")
215 else(Fortran_COMPILER_NAME STREQUAL "ifort")
216 # Default preprocessor flag
217 set(CPPFLAGS "${CPPFLAGS} -DPGI")
218 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
220 #=========================================
221 # Add MPI preprocessor flags
222 #=========================================
224 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
225 endif(UNRES_WITH_MPI)
227 #=========================================
228 # Apply preprocesor flags to *.F files
229 #=========================================
230 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
233 #========================================
234 # Setting binary name
235 #========================================
238 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
241 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
242 endif(UNRES_WITH_MPI)
244 #=========================================
245 # cinfo.f workaround for cmake
246 #=========================================
247 # get the current date
251 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
253 "C CMake generated file
255 include 'COMMON.IOUNITS'
256 write(iout,*)'++++ Compile info ++++'
257 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
260 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
261 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
262 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
263 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
264 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
265 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
266 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
269 " write(iout,*)'++++ End of compile info ++++'
274 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
276 #=========================================
277 # Set full unres MD sources
278 #=========================================
279 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
282 #=========================================
284 #=========================================
285 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
286 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
287 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
288 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
291 #=========================================
293 #=========================================
294 # link MPI library (libmpich.a)
296 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
297 endif(UNRES_WITH_MPI)
299 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
300 target_link_libraries( UNRES_BIN-MD xdrf )
302 #=========================================
304 #=========================================
306 #-- Copy all the data files from the test directory into the source directory
307 #SET(UNRES_TEST_FILES
311 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
312 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
313 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
314 # ADD_CUSTOM_COMMAND (
315 # TARGET ${UNRES_BIN}
317 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
319 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
321 #=========================================
322 # Generate data test files
323 #=========================================
325 #=========================================
327 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
331 #-----------------------------------------------------------------------------
332 UNRES_BIN=./${UNRES_BIN}
333 #-----------------------------------------------------------------------------
334 DD=${CMAKE_SOURCE_DIR}/PARAM
335 export BONDPAR=$DD/bond.parm
336 export THETPAR=$DD/thetaml.5parm
337 export ROTPAR=$DD/scgauss.parm
338 export TORPAR=$DD/torsion_631Gdp.parm
339 export TORDPAR=$DD/torsion_double_631Gdp.parm
340 export ELEPAR=$DD/electr_631Gdp.parm
341 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
342 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
343 export SCPPAR=$DD/scp.parm
344 export SCCORPAR=$DD/sccor_pdb_shelly.dat
345 export PATTERN=$DD/patterns.cart
346 #-----------------------------------------------------------------------------
351 # File permissions workaround
353 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
354 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
355 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
360 #=========================================
362 #=========================================
364 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
366 SEED=-1111333 MD ONE_LETTER rescale_mode=2
367 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
368 reset_moment=1000 reset_vel=1000
369 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
370 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
371 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
372 WVDWPP=0.11371 WHPB=1.00000 &
373 CUTOFF=7.00000 WCORR4=0.00000
378 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
380 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
382 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
384 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
391 if(NOT UNRES_WITH_MPI)
393 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
395 else(NOT UNRES_WITH_MPI)
398 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
400 endif(NOT UNRES_WITH_MPI)